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TbS9

Alexandria ALEX

Alex-ID: agm049579869 · Space group: P1 (#1)

Basic Information

Formula
TbS9
Alex-ID
agm049579869
Elements
2
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
585.79
ų
Cell a
9.7836
Å
Cell b
8.2476
Å
Cell c
8.3625
Å
α angle
72.81
°
β angle
72.15
°
γ angle
68.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbS9
Tb
2.00 · 10.0%
S
18.00 · 90.0%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-0.9162
eV/atom
Corrected total energy
-101.8836
eV
Raw total energy
-89.9413
eV

Electronic Structure

Indirect band gap
0.3124
eV
Direct band gap
0.3706
eV
DOS at Fermi level
1.3021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_149_spg1

Decomposition

Tb10S19 TbS18

Computed at

2025-01-01 21:50:59.579408

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm049579869).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm049579869
data_agm049579869
_cell_length_a     9.78357
_cell_length_b     8.24755
_cell_length_c     8.36254
_cell_angle_alpha  72.81348
_cell_angle_beta   72.15443
_cell_angle_gamma  68.81683
_cell_volume       585.79241
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.14589 0.02857 0.87457 1.00000
  Tb2 Tb 0.47245 0.45329 0.51433 1.00000
  S1 S 0.22793 0.51866 0.21649 1.00000
  S2 S 0.51679 0.91675 0.31737 1.00000
  S3 S 0.10846 0.69603 0.78518 1.00000
  S4 S 0.88243 0.26163 0.24393 1.00000
  S5 S 0.31383 0.25715 0.82241 1.00000
  S6 S 0.74082 0.47158 0.76786 1.00000
  S7 S 0.07980 0.69611 0.08430 1.00000
  S8 S 0.42977 0.99407 0.88302 1.00000
  S9 S 0.68214 0.27740 0.73584 1.00000
  S10 S 0.94811 0.93308 0.76524 1.00000
  S11 S 0.31556 0.73955 0.67818 1.00000
  S12 S 0.66037 0.66357 0.37291 1.00000
  S13 S 0.24555 0.29987 0.59252 1.00000
  S14 S 0.70732 0.15627 0.37103 1.00000
  S15 S 0.08021 0.06909 0.21167 1.00000
  S16 S 0.40539 0.60295 0.20030 1.00000
  S17 S 0.62929 0.08591 0.17630 1.00000
  S18 S 0.90788 0.37846 0.88656 1.00000
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